Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1
InChiKey
SAYCNBSABYFWDW-UHFFFAOYSA-N
Route Signature
8220998069eea2c616df3d5d557bced1164ad498dd004869b321fe80f26ed2a2
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_03fbb42ad352ae9b9a0ba92e",
"signature": "8220998069eea2c616df3d5d557bced1164ad498dd004869b321fe80f26ed2a2",
"contentHash": "92b6902807f4f34f115566bdd8a1127608bf4003f1f920a73f0f240feb3697d6",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_8fbbe2810aed62fbdd9b9efe",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-05296",
"moleculeId": "sa_70a319709e7401282d9e9f8d",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_70a319709e7401282d9e9f8d",
"inchikey": "SAYCNBSABYFWDW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11391",
"routeId": "sa_03fbb42ad352ae9b9a0ba92e",
"moleculeId": "sa_70a319709e7401282d9e9f8d",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "SAYCNBSABYFWDW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)C(=O)C2(O)CC2)c1",
"reactionStepId": "sa_af4b792eebfab8bcf03acbdf",
"template": null,
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"reactionStep": {
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"reactionHash": "f4a557ddee820e77f31bd6caf753bdb2716ee11c5dd01b67f8dec8b1a431d3b7"
},
"children": [
{
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"moleculeId": "sa_e36f2ee122cd19fde8a0e805",
"parentId": "11391",
"isLeaf": true,
"molecule": {
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"inchikey": "GQXURJDNDYACGE-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(O)CC1"
},
"smiles": "O=C(O)C1(O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
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"isLeaf": false,
"molecule": {
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"inchikey": "LMTCZDQWSJMYEW-UHFFFAOYSA-N",
"smiles": "CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OCC)ccc1OC"
},
"smiles": "CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OCC)ccc1OC",
"reactionStepId": "sa_1d0e13a515d9cab4308486b6",
"template": null,
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"reactionStep": {
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"reactionHash": "ff20bb6134d3d37d1fe526fd75d0909dfde9efad9d56c9b542843d8d5094a5f6"
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"molecule": {
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"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C=O)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2C=O)c1",
"reactionStepId": "sa_7362fbb2d8000ddbb8c9732d",
"template": null,
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"moleculeId": "sa_a4db0f118136896ca050a03d",
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"molecule": {
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"inchikey": "CSOBJYGHQOLWOD-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(C(F)(F)F)ccc1Br"
},
"smiles": "O=Cc1cc(C(F)(F)F)ccc1Br",
"reactionStepId": "sa_3f8f8b39ebda172a1f9f339b",
"template": null,
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{
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"smiles": "CCOC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1",
"reactionStepId": "sa_7b7905d6aae8ce6d160fd6dd",
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"metadata": "{\"annotations\":{\"ID\":\"US20130158036A1;0676;1384008\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22][c:19]1[O:20][CH3:21].CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[c:19]([O:20][CH3:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22][c:19]1[O:20][CH3:21].CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[c:19]([O:20][CH3:21])[cH:22][cH:23]1\"}",
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{
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{
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{
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}
]
}
}